Materials Data on ZnNi3Sb2 by Materials Project

Abstract

Ni3ZnSb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional and consists of one Ni3Sb2 framework and one zinc molecule. In the Ni3Sb2 framework, there are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to six equivalent Sb3- atoms to form NiSb6 octahedra that share corners with twelve equivalent NiSb4 tetrahedra, edges with six equivalent NiSb6 octahedra, and edges with six equivalent NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.71 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent Sb3- atoms to form distorted NiSb4 tetrahedra that share corners with six equivalent NiSb6 octahedra, corners with six equivalent NiSb4 tetrahedra, edges with three equivalent NiSb6 octahedra, and edges with three equivalent NiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are one shorter (2.61 Å) and three longer (2.69 Å) Ni–Sb bond lengths. Sb3- is bonded in a 7-coordinate geometry to seven Ni+1.33+ atoms.